2-[5-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]acetic acid;hydrochloride

C24H31ClN8O3 — CID 135388867

IUPAC2-[5-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]acetic acid;hydrochloride
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6nc(CC(=O)O)ccc65)n[nH]c4n3)CC2)[C@@H]1N.Cl
InChIInChI=1S/C24H30N8O3.ClH/c1-14-21(25)24(13-35-14)6-9-31(10-7-24)18-12-26-20-22(28-18)29-30-23(20)32-8-2-3-16-17(32)5-4-15(27-16)11-19(33)34;/h4-5,12,14,21H,2-3,6-11,13,25H2,1H3,(H,33,34)(H,28,29,30);1H/t14-,21+;/m0./s1
InChIKeyWQDVDMILHRFNRP-ZOLBUBSWSA-N
MW515.02 g/mol
LogP2.21
Rot. Bonds4

About 2-[5-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]acetic acid;hydrochloride

2-[5-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]acetic acid;hydrochloride (PubChem CID 135388867) has the molecular formula C24H31ClN8O3 and a molecular weight of 515.02 g/mol. Its IUPAC name is 2-[5-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[5-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]acetic acid;hydrochloride
PubChem CID135388867
Molecular FormulaC24H31ClN8O3
Molecular Weight515.02 g/mol
Exact Mass514.22
IUPAC Name2-[5-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]acetic acid;hydrochloride
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6nc(CC(=O)O)ccc65)n[nH]c4n3)CC2)[C@@H]1N.Cl
InChIInChI=1S/C24H30N8O3.ClH/c1-14-21(25)24(13-35-14)6-9-31(10-7-24)18-12-26-20-22(28-18)29-30-23(20)32-8-2-3-16-17(32)5-4-15(27-16)11-19(33)34;/h4-5,12,14,21H,2-3,6-11,13,25H2,1H3,(H,33,34)(H,28,29,30);1H/t14-,21+;/m0./s1
InChIKeyWQDVDMILHRFNRP-ZOLBUBSWSA-N
XLogP2.21
TPSA146.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.02
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[5-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]acetic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]acetic acid;hydrochloride?
The IUPAC name of 2-[5-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]acetic acid;hydrochloride (CID 135388867) is 2-[5-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]acetic acid;hydrochloride.
What is the SMILES notation for 2-[5-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]acetic acid;hydrochloride?
The canonical SMILES for 2-[5-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]acetic acid;hydrochloride is C[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6nc(CC(=O)O)ccc65)n[nH]c4n3)CC2)[C@@H]1N.Cl.
What is the InChIKey of 2-[5-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]acetic acid;hydrochloride?
The InChIKey is WQDVDMILHRFNRP-ZOLBUBSWSA-N. The full InChI is InChI=1S/C24H30N8O3.ClH/c1-14-21(25)24(13-35-14)6-9-31(10-7-24)18-12-26-20-22(28-18)29-30-23(20)32-8-2-3-16-17(32)5-4-15(27-16)11-19(33)34;/h4-5,12,14,21H,2-3,6-11,13,25H2,1H3,(H,33,34)(H,28,29,30);1H/t14-,21+;/m0./s1.
What are the key properties of 2-[5-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]acetic acid;hydrochloride?
2-[5-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]acetic acid;hydrochloride has a molecular weight of 515.02 g/mol, XLogP of 2.21, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]acetic acid;hydrochloride is sourced from PubChem (CID 135388867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).